update data

{
  "date": "2025-11-04T03:57:11.920Z",
  "molecules": 23785,
  "errors": 38,
  "nogood": 27,
  "notfound": 2257,
  "dup": 534
}

Author: cheminfo-bot

public/data.json

@@ -1,4 +1,4 @@
-{"stats":{"date":"2025-11-03T04:00:35.077Z","molecules":23783,"errors":38,"nogood":27,"notfound":2257,"dup":534},
+{"stats":{"date":"2025-11-04T03:57:11.920Z","molecules":23785,"errors":38,"nogood":27,"notfound":2257,"dup":534},
 "data":{"molecules":[
 {"id":1365,"title":"Ammonia","smiles":"N","mf":"H3N","mw":17.030525473613128,"em":17.02654910112,"idCode":"fJ@@","sssIndex":[32768,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]},
 {"id":1525,"title":"Aspirin","smiles":"O=C(C)Oc1ccccc1C(=O)O","mf":"C9H8O4","mw":180.15776880033656,"em":180.04225873612,"idCode":"dklB@@QmR[fUxUZBBF@@","sssIndex":[-112315120,1108419073,269488260,25167105,-2147483648,274434,19144724,33554432,152569888,2097152,67502088,1208232960,-1609564160,134221824,-2146435072,335642636]},
@@ -9024,7 +9024,7 @@
 {"id":19891563,"title":"Codeine methylbromide","smiles":"C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)C.[Br-]","mf":"C19H24BrNO3","mw":394.30300590021903,"em":393.09395623666,"idCode":"fa{abBJpEXFHCjrPIBPdIBIBPbHdHNQQb`nSGIZtEPUTUUTMTpfKduLp@","sssIndex":[-8211,-294913,-201330721,-893518081,-78185655,-67111334,-137249841,-722231554,2036795359,-1247678201,-957701009,-1586920045,171973969,848977907,-583958174,-1715436540]},
 {"id":19901946,"title":"Sarmazenil","smiles":"CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3Cl)C","mf":"C15H14ClN3O3","mw":319.74347099770984,"em":319.07236900522,"idCode":"ffcqb@ARCqNPQFQQQJJFJUKSIbmV|FBAhjefhh@@","sssIndex":[-8389122,-698482879,2081755871,1036137737,-1967482684,-2145109591,288252476,-1971043927,152647778,37118370,152838600,696613955,-1540331392,-1911221224,20985094,1140850690]},
 {"id":19902625,"title":"Climazolam","smiles":"ClC1=CC=CC=C1C2=NCC3=CN=C(C)N3C4=C2C=C(C=C4)Cl","mf":"C18H13Cl2N3","mw":342.22246074351295,"em":341.04865279628,"idCode":"fnkpA@NNjBHKDILrsmljjleYp\\ikA@qAPLUDH@@","sssIndex":[-268960918,911582529,2013332109,1820340609,-1842216764,2503560,287744540,142609589,152571936,36044834,296200,142891072,11815810,1209467904,88355841,67108866]},
-{"id":19909799,"title":"Lysergic acid 2,4-dimethylazetidide","smiles":"C[C@H]1C[C@@H](N1C(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C)C","mf":"C21H25N3O","mw":335.44348724149035,"em":335.19976243861004,"idCode":"fiwq@@DFZCHhhhhdkDhmEhjBLyIZ}ZMjjjZhHbFhbXQEQNP@","sssIndex":[-525313,-1073742433,-1054993,1054309355,-1612744258,-139299827,-1115725258,-1193073490,2140866529,-907058878,-742600031,727538921,118522564,-904655823,421659428,13107266]},
+{"id":19909799,"title":"LSZ","smiles":"C[C@H]1C[C@@H](N1C(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C)C","mf":"C21H25N3O","mw":335.44348724149035,"em":335.19976243861004,"idCode":"fiwq@@DFZCHhhhhdkDhmEhjBLyIZ}ZMjjjZhHbFhbXQEQNP@","sssIndex":[-525313,-1073742433,-1054993,1054309355,-1612744258,-139299827,-1115725258,-1193073490,2140866529,-907058878,-742600031,727538921,118522564,-904655823,421659428,13107266]},
 {"id":19911795,"title":"Benzylbutylbarbiturate","smiles":"O=C1NC(=O)NC(=O)C1(CCCC)Cc2ccccc2","mf":"C15H18N2O3","mw":274.31559321987913,"em":274.13174244771005,"idCode":"fbuQ`@DX@pRSJsvljmNQruSMTDDP@@","sssIndex":[-525314,-1075905121,-1351784854,1012378344,-1324747630,663880708,414718241,1954545676,1149452449,-125271994,262788,553652864,55181457,805847072,32,34078784]},
 {"id":19913392,"title":"MiPLA","smiles":"C4N(C)C1Cc2c[nH]c(ccc3)c2c3C1=CC4C(=O)N(C)C(C)C","mf":"C20H25N3O","mw":323.4327513447551,"em":323.19976243861004,"idCode":"fa{q@@DZjCHhhhidXeEhmEjt\\e[WkUUSUADPtP@@","sssIndex":[-525313,-1073742433,-1055001,1054309347,-1612744258,-139299827,-1115856330,-1729944402,2107312097,166682946,-742600031,693984489,118489796,-904655823,421659428,13107266]},
 {"id":19913799,"title":"Lysergic acid 2-butylamide","smiles":"CN1C[C@@H](C(N[C@H](C)CC)=O)C=C2C1CC3=CNC4=C3C2=CC=C4","mf":"C20H25N3O","mw":323.4327513447551,"em":323.19976243861004,"idCode":"fa{q@@DJjAIefUyyyyUZNRmkujjfj`bHZIFHR@@","sssIndex":[-525313,-1073742433,-1054993,1054309347,-1612744258,-139316211,-1115856330,-1193073490,2107312097,1240162626,-742600031,693984489,118489796,-904657871,421528356,13107266]},
@@ -23782,7 +23782,9 @@
 {"id":81489740,"title":"6-MAPBT","smiles":"CC(CC1=CC2=C(C=C1)C=CS2)NC","mf":"C12H15NS","mw":205.31943268923249,"em":205.09252066227998,"idCode":"dg~@`M@HRfUwYrnF`PJj`@@","sssIndex":[-270085335,510730368,8470724,1115693441,-2146304000,16785984,-1872453612,525332,1639488,8462336,541327362,297088,1049088,33,134283264,524354]},
 {"id":81490343,"title":"BK-5-MAPBT","smiles":"CC(C(=O)C1=CC2=C(C=C1)SC=C2)NC","mf":"C12H13NOS","mw":219.30295610543922,"em":219.07178521739002,"idCode":"foAaB@CJ@DISJ~wNJ\\EPHDuT@@@","sssIndex":[-1641669,1047601280,813777636,1182802305,-2137915134,285221440,-1871405036,527380,1639488,8454144,554963970,297104,537928224,1073872929,134283264,524354]},
 {"id":81490566,"title":"AZ10419369","smiles":"CC1=C2C(=O)C=C(OC2=C(C=C1)N3CCN(CC3)C)C(=O)NC4=CC=C(C=C4)N5CCOCC5","mf":"C26H30N4O4","mw":462.541788479846,"em":462.2267054629,"idCode":"edVRB@@CONc`NGH\\bbbTTVabaRTVRQTRSGDeaWTvpLKPLEPuUAAEUTQ@@@","sssIndex":[-2,-161646783,2081751711,2021660041,-1969612732,2505578,28221468,-2004874084,152576098,35938724,207529036,430300242,-527415006,1242955802,-2058071801,-1803026368]},
-{"id":81491901,"title":"Pyr-AI","smiles":"C1CCN(C1)C2CC3=CC=CC=C3C2","mf":"C13H17N","mw":187.28126268795222,"em":187.13609955234,"idCode":"fgA`@@@YIEDdbdf\\EHujjj`B@@@","sssIndex":[-269100051,-1125089910,1118781511,43020448,-1845215232,1135620104,-1270676992,-2147418076,1107363584,8455170,-1071611903,33554560,32832,33,941621248,12582912]}
+{"id":81491901,"title":"Pyr-AI","smiles":"C1CCN(C1)C2CC3=CC=CC=C3C2","mf":"C13H17N","mw":187.28126268795222,"em":187.13609955234,"idCode":"fgA`@@@YIEDdbdf\\EHujjj`B@@@","sssIndex":[-269100051,-1125089910,1118781511,43020448,-1845215232,1135620104,-1270676992,-2147418076,1107363584,8455170,-1071611903,33554560,32832,33,941621248,12582912]},
+{"id":81505984,"title":"4-HO-MBT","smiles":"CCCCN(C)CCC1=CNC2=C1C(=CC=C2)O","mf":"C15H22N2O","mw":246.3485463874657,"em":246.17321333749,"idCode":"fdyQ@@NFAdTTRbcRbrXKdhBHZjjH@@","sssIndex":[-1042,-1093536372,1074544775,143667585,-1844312028,11546634,824516628,142671876,18350080,10510336,18792481,20728000,1049156,34865168,16777476,268992582]},
+{"id":81506309,"title":"Diamyltryptamine","smiles":"CCCCCN(CCc1c[nH]c2c1cccc2)CCCCC","mf":"C20H32N2","mw":300.4822284873814,"em":300.25654904022,"idCode":"ff}P@@@ArRIIIJIJIIJnBVmUUTtEPD@@@","sssIndex":[-268960786,-1093010034,1114390663,143667617,-1845491676,-2135937016,1898389524,142671876,1662517248,10502144,18661409,52185280,1081924,1310736,16777472,524354]}
 ],"errors":[
 {"id":162874,"smiles":"O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N@H])N)cc2","error":"Unexpected error: TypeError: Cannot read properties of undefined (reading '2')"},
 {"id":488812,"smiles":"S(Ag)Ag","error":"SmilesParser: unknown element label found. Position:2"},

public/idcode.txt

@@ -9022,7 +9022,7 @@ fjs``@L`ydbbbbTTrVUqFR\XOhisPU@uEUTUDQFHtc@@	Methyldesorphine
 fa{abBJpEXFHCjrPIBPdIBIBPbHdHNQQb`nSGIZtEPUTUUTMTpfKduLp@	Codeine methylbromide
 ffcqb@ARCqNPQFQQQJJFJUKSIbmV|FBAhjefhh@@	Sarmazenil
 fnkpA@NNjBHKDILrsmljjleYp\ikA@qAPLUDH@@	Climazolam
-fiwq@@DFZCHhhhhdkDhmEhjBLyIZ}ZMjjjZhHbFhbXQEQNP@	Lysergic acid 2,4-dimethylazetidide
+fiwq@@DFZCHhhhhdkDhmEhjBLyIZ}ZMjjjZhHbFhbXQEQNP@	LSZ
 fbuQ`@DX@pRSJsvljmNQruSMTDDP@@	Benzylbutylbarbiturate
 fa{q@@DZjCHhhhidXeEhmEjt\e[WkUUSUADPtP@@	MiPLA
 fa{q@@DJjAIefUyyyyUZNRmkujjfj`bHZIFHR@@	Lysergic acid 2-butylamide
@@ -23781,3 +23781,5 @@ dg~@`M@HRfUwYrnF`PJj`@@	6-MAPBT
 foAaB@CJ@DISJ~wNJ\EPHDuT@@@	BK-5-MAPBT
 edVRB@@CONc`NGH\bbbTTVabaRTVRQTRSGDeaWTvpLKPLEPuUAAEUTQ@@@	AZ10419369
 fgA`@@@YIEDdbdf\EHujjj`B@@@	Pyr-AI
+fdyQ@@NFAdTTRbcRbrXKdhBHZjjH@@	4-HO-MBT
+ff}P@@@ArRIIIJIJIIJnBVmUUTtEPD@@@	Diamyltryptamine

public/smiles.txt

@@ -9022,7 +9022,7 @@ Methyldesorphine	CC1=CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C
 Codeine methylbromide	C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)C.[Br-]
 Sarmazenil	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3Cl)C
 Climazolam	ClC1=CC=CC=C1C2=NCC3=CN=C(C)N3C4=C2C=C(C=C4)Cl
-Lysergic acid 2,4-dimethylazetidide	C[C@H]1C[C@@H](N1C(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C)C
+LSZ	C[C@H]1C[C@@H](N1C(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C)C
 Benzylbutylbarbiturate	O=C1NC(=O)NC(=O)C1(CCCC)Cc2ccccc2
 MiPLA	C4N(C)C1Cc2c[nH]c(ccc3)c2c3C1=CC4C(=O)N(C)C(C)C
 Lysergic acid 2-butylamide	CN1C[C@@H](C(N[C@H](C)CC)=O)C=C2C1CC3=CNC4=C3C2=CC=C4
@@ -23781,3 +23781,5 @@ PZKKN-94	C1CN(CCN1)C2=CC=CC3=C2CN(C3)S(=O)(=O)C4=C(C=C(C=C4)F)F
 BK-5-MAPBT	CC(C(=O)C1=CC2=C(C=C1)SC=C2)NC
 AZ10419369	CC1=C2C(=O)C=C(OC2=C(C=C1)N3CCN(CC3)C)C(=O)NC4=CC=C(C=C4)N5CCOCC5
 Pyr-AI	C1CCN(C1)C2CC3=CC=CC=C3C2
+4-HO-MBT	CCCCN(C)CCC1=CNC2=C1C(=CC=C2)O
+Diamyltryptamine	CCCCCN(CCc1c[nH]c2c1cccc2)CCCCC

stats.json

@@ -3867,5 +3867,6 @@
 {"date":"2025-10-31T03:58:42.624Z","molecules":23771,"errors":38,"nogood":27,"notfound":2256,"dup":534},
 {"date":"2025-11-01T03:58:26.121Z","molecules":23777,"errors":38,"nogood":27,"notfound":2256,"dup":534},
 {"date":"2025-11-02T03:58:45.192Z","molecules":23781,"errors":38,"nogood":27,"notfound":2257,"dup":534},
-{"date":"2025-11-03T04:00:35.077Z","molecules":23783,"errors":38,"nogood":27,"notfound":2257,"dup":534}
+{"date":"2025-11-03T04:00:35.077Z","molecules":23783,"errors":38,"nogood":27,"notfound":2257,"dup":534},
+{"date":"2025-11-04T03:57:11.920Z","molecules":23785,"errors":38,"nogood":27,"notfound":2257,"dup":534}
 ]